10967/230 - QDB Compounds

QsarDB Repository

Prana, V.; Rotureau, P.; André, D.; Fayet, G.; Adamo, C. Development of Simple QSPR Models for the Prediction of the Heat of Decomposition of Organic Peroxides. Mol. Inform. 2017, 36, 1700024.

Compound

ID:T22
Name:BIS(4-TERT-BUTYLCYCLOHEXYL) PEROXYDICARBONATE
Description:
Labels:
CAS:15520-11-3
InChi Code:InChI=1S/C22H38O6/c1-21(2,3)15-7-11-17(12-8-15)25-19(23)27-28-20(24)26-18-13-9-16(10-14-18)22(4,5)6/h15-18H,7-14H2,1-6H3

Properties

dH_C: Heat of decomposition [J/g]

ValueSource or prediction
-615.109

experimental value

-888

Eq4: Model for organic peroxides (Training set)